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GPCR

NameC-C chemokine receptor type 5
SpeciesHomo sapiens (Human)
GeneCCR5
SynonymCD195
chemokine (C-C motif) receptor 5 (gene/pseudogene)
CHEMR13
CCR5
CCR-5
[ Show all ]
DiseaseHuman immunodeficiency virus infection
Length352
Amino acid sequenceMDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL
UniProtP51681
Protein Data Bank4mbs, 6aky, 6akx, 5uiw
GPCR-HGmod modelP51681
3D structure modelThis structure is from PDB ID 4mbs.
BioLiPBL0430746, BL0430745, BL0430742,BL0430744, BL0430741,BL0430743, BL0382816, BL0256313,BL0256315, BL0256312,BL0256314
Therapeutic Target DatabaseT72171
ChEMBLCHEMBL274
IUPHAR62
DrugBankBE0000911

Ligand

NameCHEMBL1172044
Molecular formulaC33H42BrN3O4
IUPAC name(4-bromophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Molecular weight624.62
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP5.3
Synonyms4-bromobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
(4-bromophenyl)methyl N-allyl-N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate
4-Bromobenzyl (1-{[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl}piperidin-4-yl)prop-2-en-1-ylcarbamate
BDBM50321688
Inchi KeyASURRQIJEAPFRY-UVMMSNCQSA-N
Inchi IDInChI=1S/C33H42BrN3O4/c1-2-18-37(32(39)41-23-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)21-28-22-36(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1
PubChem CID49798083
ChEMBLCHEMBL1172044
IUPHARN/A
BindingDB50321688
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC5020.0 nMPMID20561788BindingDB
IC5020.2 nMPMID20561788ChEMBL

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